4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid

C14H22O4 — CID 69381984

IUPAC4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCC1(OCC)C=C(OCC)C=CC1C(=O)O
InChIInChI=1S/C14H22O4/c1-4-9-14(18-6-3)10-11(17-5-2)7-8-12(14)13(15)16/h7-8,10,12H,4-6,9H2,1-3H3,(H,15,16)
InChIKeyLGOSQTNQLRZLDR-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.75
Rot. Bonds7

About 4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid

4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69381984) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69381984
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCC1(OCC)C=C(OCC)C=CC1C(=O)O
InChIInChI=1S/C14H22O4/c1-4-9-14(18-6-3)10-11(17-5-2)7-8-12(14)13(15)16/h7-8,10,12H,4-6,9H2,1-3H3,(H,15,16)
InChIKeyLGOSQTNQLRZLDR-UHFFFAOYSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid (CID 69381984) is 4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid is CCCC1(OCC)C=C(OCC)C=CC1C(=O)O.
What is the InChIKey of 4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LGOSQTNQLRZLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-9-14(18-6-3)10-11(17-5-2)7-8-12(14)13(15)16/h7-8,10,12H,4-6,9H2,1-3H3,(H,15,16).
What are the key properties of 4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid?
4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69381984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).